GENERAL INFO

Title: /M06_calculations 3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C17H14O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.891519237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 -0.4784 -0.0029 0.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1559 -92.7128 -109.3056 -1.3556 -0.1058 -0.3479

JOB |

Energies

Energy Value Units
SCF Done: -730.891519237 Eh
Zero-point correction 0.258839 Eh
Thermal correction to Energy 0.272808 Eh
Thermal correction to Enthalpy 0.273752 Eh
Thermal correction to Gibbs Free Energy 0.216663 Eh
Sum of electronic and zero-point Energies -730.632680 Eh
Sum of electronic and thermal Energies -730.618711 Eh
Sum of electronic and thermal Enthalpies -730.617767 Eh
Sum of electronic and thermal Free Energies -730.674856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 -0.4784 -0.0029 0.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1559 -92.7128 -109.3056 -1.3555 -0.1058 -0.3479

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